N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[5-(3-tert-butyl-5-cyanoanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide

C27H32N8O — CID 69188476

About N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[5-(3-tert-butyl-5-cyanoanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[5-(3-tert-butyl-5-cyanoanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide (PubChem CID 69188476) has the molecular formula C27H32N8O and a molecular weight of 484.61 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[5-(3-tert-butyl-5-cyanoanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[5-(3-tert-butyl-5-cyanoanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide
• PubChem CID: 69188476
• Molecular Formula: C27H32N8O
• Molecular Weight: 484.61 g/mol
• Exact Mass: 484.27
• IUPAC Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[5-(3-tert-butyl-5-cyanoanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide
• SMILES: Cc1ncc(Nc2cc(C#N)cc(C(C)(C)C)c2)cc1-n1cc(C(=O)NC2CN3CCC2CC3)nn1
• InChI: InChI=1S/C27H32N8O/c1-17-25(12-22(14-29-17)30-21-10-18(13-28)9-20(11-21)27(2,3)4)35-16-24(32-33-35)26(36)31-23-15-34-7-5-19(23)6-8-34/h9-12,14,16,19,23,30H,5-8,15H2,1-4H3,(H,31,36)
• InChIKey: KAQKHKQSYNFWNG-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 111.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.61
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[5-(3-tert-butyl-5-cyanoanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide?

The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[5-(3-tert-butyl-5-cyanoanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide (CID 69188476) is N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[5-(3-tert-butyl-5-cyanoanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide.

What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[5-(3-tert-butyl-5-cyanoanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide?

The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[5-(3-tert-butyl-5-cyanoanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide is Cc1ncc(Nc2cc(C#N)cc(C(C)(C)C)c2)cc1-n1cc(C(=O)NC2CN3CCC2CC3)nn1.

What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[5-(3-tert-butyl-5-cyanoanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide?

The InChIKey is KAQKHKQSYNFWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O/c1-17-25(12-22(14-29-17)30-21-10-18(13-28)9-20(11-21)27(2,3)4)35-16-24(32-33-35)26(36)31-23-15-34-7-5-19(23)6-8-34/h9-12,14,16,19,23,30H,5-8,15H2,1-4H3,(H,31,36).

What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[5-(3-tert-butyl-5-cyanoanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide?

N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[5-(3-tert-butyl-5-cyanoanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide has a molecular weight of 484.61 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-1-[5-(3-tert-butyl-5-cyanoanilino)-2-methyl-3-pyridinyl]triazole-4-carboxamide is sourced from PubChem (CID 69188476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).